71267803 -OEChem-05092405103D 52 54 0 1 0 0 0 0 0999 V2000 3.6982 -0.6277 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 2.5807 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 0.4299 2.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -2.4548 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 0.4339 2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -2.4236 -1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.1621 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 -0.1871 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 -0.8458 0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 1.6191 -1.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 1.3447 -1.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.5168 -0.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4085 1.6295 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3966 0.9107 1.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8501 -0.2489 0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3767 -1.4626 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.6869 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 0.0490 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -0.7537 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 0.4086 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 0.5489 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.5468 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 1.3262 1.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7447 -2.5017 -0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1170 1.8840 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 2.4607 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -3.9390 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 0.7884 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 2.1686 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 1.5274 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 0.0947 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -1.2034 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -1.9011 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.3234 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 2.9852 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 1.2041 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2788 -0.1421 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 1.2293 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 -1.8411 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 -1.6273 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -3.2167 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 1.7381 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -2.2490 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 2.6298 -2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 2.0754 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4489 2.9889 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 3.1824 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -4.2705 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -4.6170 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -4.0480 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 0.9412 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -3.0358 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 17 1 0 0 0 0 10 25 2 0 0 0 0 11 20 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 71267803 > 1 > 1 4 33 90 98 21 79 26 35 27 93 22 97 46 89 42 81 16 68 49 20 99 12 15 102 29 31 60 41 59 80 72 34 58 51 13 92 69 67 65 18 14 95 6 75 38 82 11 77 56 54 78 37 52 71 2 45 101 74 25 5 85 10 76 28 9 32 104 50 100 43 39 62 55 84 73 17 3 70 96 83 106 30 86 19 94 53 57 23 63 48 44 36 24 105 61 7 66 88 103 64 91 87 8 47 40 > 32 1 -0.56 10 -0.57 11 -0.62 12 0.54 13 0.28 14 0.28 15 0.28 16 0.28 17 0.11 18 0.23 19 0.04 2 -0.68 20 0.41 21 0.37 22 0.37 23 0.28 24 0.28 25 0.47 3 -0.68 34 0.15 35 0.4 36 0.4 4 -0.68 41 0.4 44 0.15 5 -0.68 51 0.4 52 0.4 6 -0.68 7 0.05 8 -0.84 9 -0.57 > 8 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 10 11 25 cation 3 7 9 19 cation 3 8 11 20 cation 5 1 12 13 14 15 rings 5 7 9 17 18 19 rings 6 10 11 17 18 20 25 rings > 27 > 3 > 3 > 0 > 0 > 0 > 1 > 1 > 043F75DB00000001 > 70.1837 > 86.525 > 10928967 22 17894623747661640130 11370993 144 18272650130061721290 11405975 8 18343302574167501978 11552529 35 18128250297212819575 12107183 9 18340491045525459018 12422481 6 18335991882536482099 12553582 1 17458058278990938234 12616971 3 18040715883345079008 12633257 1 18413389813129500308 13583140 156 16917067797448228274 14068700 675 17913756487294194055 14178342 30 18339933709363812391 14955137 171 17749968707818696413 15209294 21 18412830183486732673 15238133 3 17846504681838821312 15537594 2 17676486116688572106 17349148 13 16660355987575103130 1813 80 17022903479655112476 18927931 339 17748821904158246606 19141452 34 18409449180625111359 20261772 1 18041000643708078929 21033648 29 18341889633281380585 21304303 282 14277060059312189629 22182313 1 17825107009041486983 23503953 91 18412826884661692488 23522609 53 18117867497876032380 23557571 272 17702403903657558085 23559900 14 17916885564026138772 25147074 1 17899149470765538797 2838139 119 16844723115571263209 312425 54 18342730806920743306 3633792 109 18268697335032688365 5104073 3 18341044207533359994 5924683 9 18201432644833968791 90127 26 16702027525348975496 9709674 26 18040992990667181746 9981440 41 16271935861648789615 > 495.53 12.46 3.1 1.78 6.94 2.46 -0.2 -0.03 -5.88 -2.35 0.56 -1.31 -0.88 -1.76 > 1042.251 > 277.7 > 2 5 10 $$$$